Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -52.068882 |
Energy at 298.15K | -52.073667 |
HF Energy | -51.771179 |
Nuclear repulsion energy | 67.805916 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3192 | 3084 | 53.14 | |||
2 | A | 3175 | 3068 | 4.96 | |||
3 | A | 3167 | 3061 | 21.05 | |||
4 | A | 3059 | 2956 | 13.93 | |||
5 | A | 1512 | 1461 | 5.34 | |||
6 | A | 1509 | 1458 | 6.83 | |||
7 | A | 1465 | 1415 | 14.80 | |||
8 | A | 1351 | 1306 | 21.33 | |||
9 | A | 1322 | 1278 | 52.75 | |||
10 | A | 1154 | 1115 | 21.33 | |||
11 | A | 1114 | 1076 | 55.66 | |||
12 | A | 1039 | 1004 | 31.58 | |||
13 | A | 852 | 823 | 80.64 | |||
14 | A | 657 | 635 | 55.76 | |||
15 | A | 448 | 433 | 12.35 | |||
16 | A | 344 | 333 | 2.92 | |||
17 | A | 308 | 297 | 2.24 | |||
18 | A | 246 | 238 | 0.10 |
A | B | C |
---|---|---|
0.27878 | 0.14045 | 0.10102 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.428 | 0.074 | 0.415 |
C2 | 1.294 | -1.088 | -0.122 |
H3 | 0.453 | 0.218 | 1.510 |
F4 | 0.907 | 1.330 | -0.170 |
Cl5 | -1.380 | -0.118 | -0.059 |
H6 | 1.211 | -1.145 | -1.224 |
H7 | 2.351 | -0.904 | 0.158 |
H8 | 0.958 | -2.048 | 0.319 |
C1 | C2 | H3 | F4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5452 | 1.1037 | 1.4656 | 1.8799 | 2.1880 | 2.1725 | 2.1896 | C2 | 1.5452 | 2.2521 | 2.4491 | 2.8452 | 1.1072 | 1.1094 | 1.1088 | H3 | 1.1037 | 2.2521 | 2.0645 | 2.4361 | 3.1472 | 2.5858 | 2.6088 | F4 | 1.4656 | 2.4491 | 2.0645 | 2.7094 | 2.7074 | 2.6803 | 3.4138 | Cl5 | 1.8799 | 2.8452 | 2.4361 | 2.7094 | 3.0213 | 3.8196 | 3.0555 | H6 | 2.1880 | 1.1072 | 3.1472 | 2.7074 | 3.0213 | 1.8082 | 1.8063 | H7 | 2.1725 | 1.1094 | 2.5858 | 2.6803 | 3.8196 | 1.8082 | 1.8101 | H8 | 2.1896 | 1.1088 | 2.6088 | 3.4138 | 3.0555 | 1.8063 | 1.8101 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 110.071 | C1 | C2 | H7 | 108.744 | |
C1 | C2 | H8 | 110.095 | C2 | C1 | H3 | 115.459 | |
C2 | C1 | F4 | 108.838 | C2 | C1 | Cl5 | 111.970 | |
H3 | C1 | F4 | 106.078 | H3 | C1 | Cl5 | 106.555 | |
F4 | C1 | Cl5 | 107.518 | H6 | C2 | H7 | 109.329 | |
H6 | C2 | H8 | 109.204 | H7 | C2 | H8 | 109.381 |